change convergence criteria in min_spin (89bfe4ac) · Commits · 郑智淋 / lammps

src/SPIN/min_spin.cpp

+41 −1

Original line number	Diff line number	Diff line
		@@ -167,7 +167,7 @@ int MinSpin::iterate(int maxiter)
		// sync across replicas if running multi-replica minimization

		if (update->ftol > 0.0) {
		fmdotfm = fmnorm_sqr();
		fmdotfm = max_torque();
		if (update->multireplica == 0) {
		if (fmdotfm < update->ftol*update->ftol) return FTOL;
		} else {
		@@ -331,3 +331,43 @@ double MinSpin::fmnorm_sqr()
		return norm2_sqr;
		}

		/* ----------------------------------------------------------------------
		compute and return max_i\|\|mag. torque_i\|\|_2
		------------------------------------------------------------------------- */

		double MinSpin::max_torque()
		{
		double fmsq,fmaxsqone,fmaxsqloc,fmaxsqall;
		int nlocal = atom->nlocal;
		double hbar = force->hplanck/MY_2PI;
		double tx,ty,tz;
		double **sp = atom->sp;
		double **fm = atom->fm;

		fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
		for (int i = 0; i < nlocal; i++) {
		tx = fm[i][1] * sp[i][2] - fm[i][2] * sp[i][1];
		ty = fm[i][2] * sp[i][0] - fm[i][0] * sp[i][2];
		tz = fm[i][0] * sp[i][1] - fm[i][1] * sp[i][0];
		fmsq = tx * tx + ty * ty + tz * tz;
		fmaxsqone = MAX(fmaxsqone,fmsq);
		}

		// finding max fm on this replica

		fmaxsqloc = fmaxsqone;
		MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);

		// finding max fm over all replicas, if necessary
		// this communicator would be invalid for multiprocess replicas

		fmaxsqall = fmaxsqloc;
		if (update->multireplica == 1) {
		fmaxsqall = fmaxsqloc;
		MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
		}

		// multiply it by hbar so that units are in eV

		return sqrt(fmaxsqall) * hbar;
		}

src/SPIN/min_spin.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -36,6 +36,7 @@ class MinSpin : public Min {
		double evaluate_dt();
		void advance_spins(double);
		double fmnorm_sqr();
		double max_torque();

		private:

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